[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate

C23H22O8 — CID 89352781

IUPAC[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
SMILESCC(=O)O[C@@H]1COC2C(OC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)COC21
InChIInChI=1S/C23H22O8/c1-13-3-5-15(6-4-13)22(25)30-17-9-7-16(8-10-17)23(26)31-19-12-28-20-18(29-14(2)24)11-27-21(19)20/h3-10,18-21H,11-12H2,1-2H3/t18-,19?,20?,21?/m1/s1
InChIKeyCYQKIHHZNRWKTL-YXOXRFPUSA-N
MW426.42 g/mol
LogP2.47
Rot. Bonds5

About [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate

[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate (PubChem CID 89352781) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
PubChem CID89352781
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
SMILESCC(=O)O[C@@H]1COC2C(OC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)COC21
InChIInChI=1S/C23H22O8/c1-13-3-5-15(6-4-13)22(25)30-17-9-7-16(8-10-17)23(26)31-19-12-28-20-18(29-14(2)24)11-27-21(19)20/h3-10,18-21H,11-12H2,1-2H3/t18-,19?,20?,21?/m1/s1
InChIKeyCYQKIHHZNRWKTL-YXOXRFPUSA-N
XLogP2.47
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751
[(6S)-6-(4-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326812
[4-[[(3S,6S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58960602
[4-(4-methylbenzoyl)oxyphenyl] (3S,3aR,6R,6aS)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate
CID 118084023
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate
CID 58232619
[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
CID 59129921
[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 20645979
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate;[(3R,6R)-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[(3R,6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-acetyloxybenzoate
CID 161014958
[4-[[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoate
CID 158660610

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate (CID 89352781) is [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate is CC(=O)O[C@@H]1COC2C(OC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)COC21.
What is the InChIKey of [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The InChIKey is CYQKIHHZNRWKTL-YXOXRFPUSA-N. The full InChI is InChI=1S/C23H22O8/c1-13-3-5-15(6-4-13)22(25)30-17-9-7-16(8-10-17)23(26)31-19-12-28-20-18(29-14(2)24)11-27-21(19)20/h3-10,18-21H,11-12H2,1-2H3/t18-,19?,20?,21?/m1/s1.
What are the key properties of [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
[4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate has a molecular weight of 426.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 89352781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).